N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide

C27H34FN3O2 — CID 121427398

About N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide

N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide (PubChem CID 121427398) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 121427398
• Molecular Formula: C27H34FN3O2
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.26
• IUPAC Name: N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide
• SMILES: C=C(/C=C\C)OCC(C)(C)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1
• InChI: InChI=1S/C27H34FN3O2/c1-5-8-20(2)33-19-27(3,4)31-17-14-22(15-18-31)26(32)30-25(24-9-6-7-16-29-24)21-10-12-23(28)13-11-21/h5-13,16,22,25H,2,14-15,17-19H2,1,3-4H3,(H,30,32)/b8-5-
• InChIKey: QNXSMHRZXWRCPS-YVMONPNESA-N
• XLogP: 5.02
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide (CID 121427398) is N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide is C=C(/C=C\C)OCC(C)(C)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1.

What is the InChIKey of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide?

The InChIKey is QNXSMHRZXWRCPS-YVMONPNESA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-5-8-20(2)33-19-27(3,4)31-17-14-22(15-18-31)26(32)30-25(24-9-6-7-16-29-24)21-10-12-23(28)13-11-21/h5-13,16,22,25H,2,14-15,17-19H2,1,3-4H3,(H,30,32)/b8-5-.

What are the key properties of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide?

N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121427398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).